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CAS 16543-55-8 N’-NITROSONORNICOTINE molecular structure lightbox
CAS RN: 16543-55-8

N’-NITROSONORNICOTINE

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  • Product code: starshine_CAS16543-55-8
  • Purity/Analytical Methods: >99.0%
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16543-55-8 / 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine

Standard CAS: 16543-55-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16543-55-8
Multi CAS
No
Molecular Formula
C9H11N3O
Molecular Weight
177.200000
Exact Mass
177.090212
SMILES
C1C[C@H](N(C1)N=O)C2=CN=CC=C2
InChI
InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1
InChIKey
XKABJYQDMJTNGQ-VIFPVBQESA-N

Physical Properties

Melting Point
117 °F (NTP, 1992) 47 °C
Boiling Point
309 °F at 0.2 mmHg (NTP, 1992) BP: 154 °C at 0.2 mm Hg
Physical Description
N-nitrosonornicotine appears as white crystalline flakes or yellow oil that solidifies on standing in the cold. (NTP, 1992) Yellow liquid; [HSDB]
Appearance
Yellow oil
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.71
TPSA
45.56

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.1
Consensus LogP
1.56
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant Health Hazard Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P264, P270, P301+P316, P321, P330, P405, and P501

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